N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(1-methoxy-3,3-dimethylcyclohexyl)methyl]-5-methylpyrazol-4-yl]-6-(methylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

C38H43N7O5S2 — CID 89497862

IUPACN-(1,3-benzothiazol-2-yl)-2-[5-[1-[(1-methoxy-3,3-dimethylcyclohexyl)methyl]-5-methylpyrazol-4-yl]-6-(methylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESCOC1(Cn2ncc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)NS(C)(=O)=O)c2C)CCCC(C)(C)C1
InChIInChI=1S/C38H43N7O5S2/c1-24-28(20-39-45(24)23-38(50-4)18-9-17-37(2,3)22-38)26-14-15-32(41-33(26)35(47)43-52(5,48)49)44-19-16-25-10-8-11-27(29(25)21-44)34(46)42-36-40-30-12-6-7-13-31(30)51-36/h6-8,10-15,20H,9,16-19,21-23H2,1-5H3,(H,43,47)(H,40,42,46)
InChIKeyREGIYSKTNLQTJH-UHFFFAOYSA-N
MW741.94 g/mol
LogP6.35
Rot. Bonds9

About N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(1-methoxy-3,3-dimethylcyclohexyl)methyl]-5-methylpyrazol-4-yl]-6-(methylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(1-methoxy-3,3-dimethylcyclohexyl)methyl]-5-methylpyrazol-4-yl]-6-(methylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 89497862) has the molecular formula C38H43N7O5S2 and a molecular weight of 741.94 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(1-methoxy-3,3-dimethylcyclohexyl)methyl]-5-methylpyrazol-4-yl]-6-(methylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[5-[1-[(1-methoxy-3,3-dimethylcyclohexyl)methyl]-5-methylpyrazol-4-yl]-6-(methylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
PubChem CID89497862
Molecular FormulaC38H43N7O5S2
Molecular Weight741.94 g/mol
Exact Mass741.28
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[5-[1-[(1-methoxy-3,3-dimethylcyclohexyl)methyl]-5-methylpyrazol-4-yl]-6-(methylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESCOC1(Cn2ncc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)NS(C)(=O)=O)c2C)CCCC(C)(C)C1
InChIInChI=1S/C38H43N7O5S2/c1-24-28(20-39-45(24)23-38(50-4)18-9-17-37(2,3)22-38)26-14-15-32(41-33(26)35(47)43-52(5,48)49)44-19-16-25-10-8-11-27(29(25)21-44)34(46)42-36-40-30-12-6-7-13-31(30)51-36/h6-8,10-15,20H,9,16-19,21-23H2,1-5H3,(H,43,47)(H,40,42,46)
InChIKeyREGIYSKTNLQTJH-UHFFFAOYSA-N
XLogP6.35
TPSA148.41 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.94
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(1-methoxy-3,3-dimethylcyclohexyl)methyl]-5-methylpyrazol-4-yl]-6-(methylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(1-methoxy-3,3-dimethylcyclohexyl)methyl]-5-methylpyrazol-4-yl]-6-(methylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(1-methoxy-3,3-dimethylcyclohexyl)methyl]-5-methylpyrazol-4-yl]-6-(methylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 89497862) is N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(1-methoxy-3,3-dimethylcyclohexyl)methyl]-5-methylpyrazol-4-yl]-6-(methylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(1-methoxy-3,3-dimethylcyclohexyl)methyl]-5-methylpyrazol-4-yl]-6-(methylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(1-methoxy-3,3-dimethylcyclohexyl)methyl]-5-methylpyrazol-4-yl]-6-(methylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is COC1(Cn2ncc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)NS(C)(=O)=O)c2C)CCCC(C)(C)C1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(1-methoxy-3,3-dimethylcyclohexyl)methyl]-5-methylpyrazol-4-yl]-6-(methylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The InChIKey is REGIYSKTNLQTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N7O5S2/c1-24-28(20-39-45(24)23-38(50-4)18-9-17-37(2,3)22-38)26-14-15-32(41-33(26)35(47)43-52(5,48)49)44-19-16-25-10-8-11-27(29(25)21-44)34(46)42-36-40-30-12-6-7-13-31(30)51-36/h6-8,10-15,20H,9,16-19,21-23H2,1-5H3,(H,43,47)(H,40,42,46).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(1-methoxy-3,3-dimethylcyclohexyl)methyl]-5-methylpyrazol-4-yl]-6-(methylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?
N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(1-methoxy-3,3-dimethylcyclohexyl)methyl]-5-methylpyrazol-4-yl]-6-(methylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 741.94 g/mol, XLogP of 6.35, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(1-methoxy-3,3-dimethylcyclohexyl)methyl]-5-methylpyrazol-4-yl]-6-(methylsulfonylcarbamoyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 89497862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).